N-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C16H22N4OS2 — CID 51129136

IUPACN-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCC1CCC(NC(=O)C(C)n2c(-c3cccs3)n[nH]c2=S)CC1
InChIInChI=1S/C16H22N4OS2/c1-10-5-7-12(8-6-10)17-15(21)11(2)20-14(18-19-16(20)22)13-4-3-9-23-13/h3-4,9-12H,5-8H2,1-2H3,(H,17,21)(H,19,22)
InChIKeyUFVLWIJXRNVURW-UHFFFAOYSA-N
MW350.51 g/mol
LogP3.93
Rot. Bonds4

About N-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 51129136) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is N-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID51129136
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC NameN-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCC1CCC(NC(=O)C(C)n2c(-c3cccs3)n[nH]c2=S)CC1
InChIInChI=1S/C16H22N4OS2/c1-10-5-7-12(8-6-10)17-15(21)11(2)20-14(18-19-16(20)22)13-4-3-9-23-13/h3-4,9-12H,5-8H2,1-2H3,(H,17,21)(H,19,22)
InChIKeyUFVLWIJXRNVURW-UHFFFAOYSA-N
XLogP3.93
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 51129136) is N-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is CC1CCC(NC(=O)C(C)n2c(-c3cccs3)n[nH]c2=S)CC1.
What is the InChIKey of N-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is UFVLWIJXRNVURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS2/c1-10-5-7-12(8-6-10)17-15(21)11(2)20-14(18-19-16(20)22)13-4-3-9-23-13/h3-4,9-12H,5-8H2,1-2H3,(H,17,21)(H,19,22).
What are the key properties of N-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 350.51 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 51129136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).